methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate

C20H28ClNO4S — CID 20553165

IUPACmethyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate
SMILESCCCCCCC(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Cl)c1C
InChIInChI=1S/C20H28ClNO4S/c1-5-6-7-8-9-19(25)27-13-17(23)22(12-18(24)26-4)20-14(2)10-11-16(21)15(20)3/h10-11H,5-9,12-13H2,1-4H3
InChIKeyAKFMONBWHBRNOO-UHFFFAOYSA-N
MW413.97 g/mol
LogP4.69
Rot. Bonds10

About methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate

methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate (PubChem CID 20553165) has the molecular formula C20H28ClNO4S and a molecular weight of 413.97 g/mol. Its IUPAC name is methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate
PubChem CID20553165
Molecular FormulaC20H28ClNO4S
Molecular Weight413.97 g/mol
Exact Mass413.14
IUPAC Namemethyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate
SMILESCCCCCCC(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Cl)c1C
InChIInChI=1S/C20H28ClNO4S/c1-5-6-7-8-9-19(25)27-13-17(23)22(12-18(24)26-4)20-14(2)10-11-16(21)15(20)3/h10-11H,5-9,12-13H2,1-4H3
InChIKeyAKFMONBWHBRNOO-UHFFFAOYSA-N
XLogP4.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate with MolForge

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Related Compounds

2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid
CID 88767675
methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate
CID 20553089
methyl 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
CID 20553116
methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate
CID 20553071
2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid
CID 88757069
2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid
CID 88755987
methyl 2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
CID 20553132
methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate
CID 50892026
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate?
The IUPAC name of methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate (CID 20553165) is methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate.
What is the SMILES notation for methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate?
The canonical SMILES for methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate is CCCCCCC(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Cl)c1C.
What is the InChIKey of methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate?
The InChIKey is AKFMONBWHBRNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO4S/c1-5-6-7-8-9-19(25)27-13-17(23)22(12-18(24)26-4)20-14(2)10-11-16(21)15(20)3/h10-11H,5-9,12-13H2,1-4H3.
What are the key properties of methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate?
methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate has a molecular weight of 413.97 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate is sourced from PubChem (CID 20553165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).